smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)Cn1c2ccccc2[nH+]c1CCCCCNC(=O)C(C)C ZINC000040211720 213281633 /nfs/dbraw/zinc/28/16/33/213281633.db2.gz POVSJUVQAYDKPE-UHFFFAOYSA-N 1 2 327.472 4.097 10 30 EIEELO C[N@H+](Cc1ncc(-c2ccccc2Cl)o1)Cc1cccc(C#N)c1 ZINC000075596126 1056798091 /nfs/dbraw/zinc/79/80/91/1056798091.db2.gz MMEGBGBAWYXAOA-UHFFFAOYSA-N 1 2 337.810 4.499 10 30 EIEELO C[N@@H+](Cc1ncc(-c2ccccc2Cl)o1)Cc1cccc(C#N)c1 ZINC000075596126 1056798106 /nfs/dbraw/zinc/79/81/06/1056798106.db2.gz MMEGBGBAWYXAOA-UHFFFAOYSA-N 1 2 337.810 4.499 10 30 EIEELO C=C(C)Cn1c2ccccc2[nH+]c1CCCCCNC(=O)C(=C)C ZINC000040219728 213282206 /nfs/dbraw/zinc/28/22/06/213282206.db2.gz MSYIXBYMFQHXMU-UHFFFAOYSA-N 1 2 325.456 4.018 10 30 EIEELO CC(C)(C)[NH+]=C(Nc1nccs1)Nc1cccc2cnccc21 ZINC000026149772 201386514 /nfs/dbraw/zinc/38/65/14/201386514.db2.gz SCGZAUANSFOUHP-UHFFFAOYSA-N 1 2 325.441 4.179 10 30 EIEELO Nc1ccccc1C(=[NH+]Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000083323745 563973408 /nfs/dbraw/zinc/97/34/08/563973408.db2.gz DNLDHLCLOIYUGS-QOCHGBHMSA-N 1 2 332.363 4.042 10 30 EIEELO C=CCC(C)(C)C(=O)N1CCC(n2c[nH+]c3ccc(C)cc32)CC1 ZINC000034915371 563484296 /nfs/dbraw/zinc/48/42/96/563484296.db2.gz JGFOZZRJEYYCEJ-UHFFFAOYSA-N 1 2 325.456 4.111 10 30 EIEELO C=CCNc1[nH+]cnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N ZINC000040709099 213373408 /nfs/dbraw/zinc/37/34/08/213373408.db2.gz KDVDKGHBYCWJKG-UHFFFAOYSA-N 1 2 343.740 4.073 10 30 EIEELO C=CCNc1nc[nH+]c(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N ZINC000040709099 213373411 /nfs/dbraw/zinc/37/34/11/213373411.db2.gz KDVDKGHBYCWJKG-UHFFFAOYSA-N 1 2 343.740 4.073 10 30 EIEELO C=C(C)C(=O)NCCCCCc1[nH+]c2ccccc2n1CCC(C)C ZINC000040219735 213282037 /nfs/dbraw/zinc/28/20/37/213282037.db2.gz PGHGRBAPGFBCQH-UHFFFAOYSA-N 1 2 341.499 4.488 10 30 EIEELO C=C(C)Cn1c2ccccc2[nH+]c1CCCCCNC(=O)CCC ZINC000040211228 213281367 /nfs/dbraw/zinc/28/13/67/213281367.db2.gz SELORMKPGDJFNM-UHFFFAOYSA-N 1 2 327.472 4.242 10 30 EIEELO Cc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCCCC3)C2=O)c(C)c1 ZINC000103856835 219327314 /nfs/dbraw/zinc/32/73/14/219327314.db2.gz KGBMTCWYVLHSAL-XTQSDGFTSA-N 1 2 347.462 4.214 10 30 EIEELO O=C(CN1CCS/C1=[NH+]\Cc1ccccc1)c1ccc(Cl)cc1 ZINC000013496551 257836432 /nfs/dbraw/zinc/83/64/32/257836432.db2.gz JMFWYHUSOJHZJI-ZZEZOPTASA-N 1 2 344.867 4.128 10 30 EIEELO C=C(C)C(=O)NCCCCCc1[nH+]c2ccccc2n1CC(C)C ZINC000040219727 213282838 /nfs/dbraw/zinc/28/28/38/213282838.db2.gz CWMIJNTTWWPBOC-UHFFFAOYSA-N 1 2 327.472 4.097 10 30 EIEELO CC[NH2+][C@@](C)(C#N)CCCSc1cccc(Br)c1 ZINC000055309217 214305463 /nfs/dbraw/zinc/30/54/63/214305463.db2.gz RQYDHNJIYRRUKS-CQSZACIVSA-N 1 2 327.291 4.213 10 30 EIEELO CC[NH2+][C@](C)(C#N)CCCSc1cccc(Br)c1 ZINC000055309215 214305255 /nfs/dbraw/zinc/30/52/55/214305255.db2.gz RQYDHNJIYRRUKS-AWEZNQCLSA-N 1 2 327.291 4.213 10 30 EIEELO C=CCn1c(CCCCCNC(=O)C(CC)CC)[nH+]c2ccccc21 ZINC000040211558 213281591 /nfs/dbraw/zinc/28/15/91/213281591.db2.gz PHCSGWMCGCYQEY-UHFFFAOYSA-N 1 2 341.499 4.488 10 30 EIEELO C=C(C)Cn1c(CCCCCNC(=O)/C=C/C)[nH+]c2ccccc21 ZINC000040219400 213282655 /nfs/dbraw/zinc/28/26/55/213282655.db2.gz UOHHNYQOEAUUGC-ONNFQVAWSA-N 1 2 325.456 4.018 10 30 EIEELO CC(C)(C)[NH+]=C(Nc1nccs1)Nc1cccc2ncccc21 ZINC000026159487 212509083 /nfs/dbraw/zinc/50/90/83/212509083.db2.gz BARGXFHVTDYCNS-UHFFFAOYSA-N 1 2 325.441 4.179 10 30 EIEELO C#CC[N@@H+](CC=C)Cc1nc(-c2ccc(OC)c3ccccc23)oc1C ZINC000019744094 212060709 /nfs/dbraw/zinc/06/07/09/212060709.db2.gz JTXPLFOSZKLYHK-UHFFFAOYSA-N 1 2 346.430 4.433 10 30 EIEELO C#CC[N@H+](CC=C)Cc1nc(-c2ccc(OC)c3ccccc23)oc1C ZINC000019744094 212060711 /nfs/dbraw/zinc/06/07/11/212060711.db2.gz JTXPLFOSZKLYHK-UHFFFAOYSA-N 1 2 346.430 4.433 10 30 EIEELO C=CCNc1[nH+]cnc(Nc2cc(C(F)(F)F)ccc2Cl)c1N ZINC000040682402 213368032 /nfs/dbraw/zinc/36/80/32/213368032.db2.gz GRTCEJGLZXDTKM-UHFFFAOYSA-N 1 2 343.740 4.073 10 30 EIEELO Clc1ccccc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019771513 212062992 /nfs/dbraw/zinc/06/29/92/212062992.db2.gz ATINJQLEUWXRMA-BKUYFWCQSA-N 1 2 348.277 4.145 10 30 EIEELO C=C(C)C(=O)NCCCCCc1[nH+]c2ccccc2n1CCCC ZINC000040219732 213283012 /nfs/dbraw/zinc/28/30/12/213283012.db2.gz QZLJPVJFYLSMNK-UHFFFAOYSA-N 1 2 327.472 4.242 10 30 EIEELO Nc1ccc(C(=O)O/C(NC2CCCCC2)=[NH+]/C2CCCCC2)cc1 ZINC000003898503 527474894 /nfs/dbraw/zinc/47/48/94/527474894.db2.gz CSFXXCPDCJQNJH-UHFFFAOYSA-N 1 2 343.471 4.037 10 30 EIEELO